CID 475287

Urea-pett deriv. 16

Structural Information

Molecular Formula
C17H15BrFN3O3
SMILES
CC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)Br)O
InChI
InChI=1S/C17H15BrFN3O3/c1-8(23)10-3-4-12(19)15(16(10)24)11-6-13(11)21-17(25)22-14-5-2-9(18)7-20-14/h2-5,7,11,13,24H,6H2,1H3,(H2,20,21,22,25)
InChIKey
XAPZYJFLCOBOIV-UHFFFAOYSA-N
Compound name
1-[2-(3-acetyl-6-fluoro-2-hydroxyphenyl)cyclopropyl]-3-(5-bromopyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.02808 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03536 180.4
[M+Na]+ 430.01730 191.6
[M-H]- 406.02080 189.3
[M+NH4]+ 425.06190 188.3
[M+K]+ 445.99124 177.4
[M+H-H2O]+ 390.02534 176.6
[M+HCOO]- 452.02628 198.9
[M+CH3COO]- 466.04193 223.0
[M+Na-2H]- 428.00275 182.3
[M]+ 407.02753 198.9
[M]- 407.02863 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.